☆ 4.6 Article

Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

Related references

Note: Only part of the references are listed.

Article Chemistry, Physical

Linking the Interatomic Exchange-Correlation Energy to Experimental J-Coupling Constants

Paul L. A. Popelier et al.

Summary: The aim of this study is to experimentally connect the interatomic exchange-correlation energy with the energy decomposition method IQA. The nuclear magnetic resonance (NMR) J-coupling constant 3J(H,H ') is identified as a suitable experimental quantity due to its strong correlation with QTAIM's delocalization index (DI). By investigating the correlations between 3J(H,H ') and a relevant dihedral angle in several compounds, it is concluded that the inter-hydrogen exchange-correlation energy Vxc(H,H ') shows the best agreement with experiment, especially when multiplied with the internuclear distance RHH '.

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

Add to Collection

Article Chemistry, Physical

Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach

Akshaya Kumar Das et al.

Summary: Aqueous solutions of alkyl/alkaline metal and halide ions play crucial roles in biological systems and interfacial chemistry. The MB-UCB many-body force field is proposed to accurately describe these ions and exhibits better error cancellation among energy components, although there are limitations in the functional form.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Add to Collection

Article Chemistry, Multidisciplinary

Templating Bicarbonate in the Second Coordination Sphere Enhances Electrochemical CO2 Reduction Catalyzed by Iron Porphyrins

Jeffrey S. Derrick et al.

Summary: This study investigates the influence of bicarbonate on iron porphyrin-catalyzed electrochemical CO2 reduction and demonstrates that templating bicarbonate near the molecular iron porphyrin catalyst increases its acidity and enhances catalytic rates.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

Add to Collection

Article Biochemistry & Molecular Biology

Non-covalent interactions from a Quantum Chemical Topology perspective

Paul L. A. Popelier

Summary: QTAIM, a quantum topological approach, has become a widespread but still not mainstream methodology in interpretational quantum chemistry. It has been enriched with other research areas sharing its main mathematical language to form a comprehensive approach called QCT. This paper proposes ideas emerging from the space-filling nature of topological atoms and discusses their impact on interatomic interactions, presenting a force field architecture called FFLUX and a new method called REG for detecting the energetic behavior of molecular assemblies.

JOURNAL OF MOLECULAR MODELING (2022)

Add to Collection

Article Chemistry, Physical

Classical Exchange Polarization: An Anisotropic Variable Polarizability Model

Moses K. J. Chung et al.

Summary: This study introduces a variable polarizability model that improves the polarization energy of ion-ion and ion-water systems by considering the radial distance and orbital overlap of two atoms.

JOURNAL OF PHYSICAL CHEMISTRY B (2022)

Add to Collection

Article Chemistry, Multidisciplinary

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces

Mojtaba Haghighatlari et al.

Summary: We present a novel deep learning message passing network that is inspired by Newton's equations of motion and can learn interatomic potentials and forces. By utilizing directional information from trainable force vectors and employing physics-infused operators based on Newtonian physics, the model achieves rotational equivariance and interpretable physical features for inferring many-body interactions. It demonstrates superior performance in predicting energies and forces with significantly higher data and computational efficiency compared to other deep learning models.

DIGITAL DISCOVERY (2022)

Add to Collection

Review Chemistry, Physical

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis

Yuezhi Mao et al.

Summary: Density functional theory (DFT) calculations are powerful for predicting intermolecular interaction energies, but lack chemical insight beyond observable predictions; Energy decomposition analysis (EDA) quantitatively bridges this gap by providing values for the chemical drivers of interactions; The second-generation version of absolutely localized molecular orbital EDA (ALMO-EDA-II) characterizes the effects of different physical contributions on changes in observables.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 72 (2021)

Add to Collection

Article Chemistry, Physical

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields

Sehr Naseem-Khan et al.

Summary: This study evaluates several variants of SAPT and supermolecular EDA methods, testing them on a series of challenging water complexes. By developing a new energy decomposition strategy, the results indicate that SAPT(DFT)/noS(2) and omega B97X-D parallel to ALMO are the most accurate and reliable techniques.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Add to Collection

Article Chemistry, Physical

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky et al.

Summary: This article summarizes the technical advances in the fifth major release of the Q-Chem quantum chemistry program package, which includes developments since 2015. Q-Chem 5 features a variety of new many-body methods, core-level spectroscopy modeling tools, vibronic spectrum calculation methods, high-performance capabilities, and support for multithreaded parallelism. The software is continuously evolving with the support of an open teamware model and increasingly modular design, backed by a community of over 100 active academic developers.

JOURNAL OF CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Consistent inclusion of continuum solvation in energy decomposition analysis: theory and application to molecular CO2 reduction catalysts

Yuezhi Mao et al.

Summary: ALMO-EDA(solv) is a computational method that allows for the study of intermolecular interactions in solution by incorporating solvent effects. By applying this method to model complexes related to CO2 reduction catalysis, it was shown that substituents can have significant impacts on the stability of molecular structures. This extension of ALMO-EDA provides a valuable tool for understanding intermolecular interactions and their effects on chemical reactivity in solution.

CHEMICAL SCIENCE (2021)

Add to Collection

Article Chemistry, Physical

A non-perturbative pairwise-additive analysis of charge transfer contributions to intermolecular interaction energies

Srimukh Prasad Veccham et al.

Summary: In this study, EDA based on ALMOs was used to decompose the CT interaction energy into pairwise additive terms using density functional theory. The results provide new insights into the origin of trends in donor-acceptor interactions by capturing dominant CT orbitals and applying the method to different systems.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Multidisciplinary

Coordination environment engineering on nickel single-atom catalysts for CO2 electroreduction

Mengbo Ma et al.

Summary: Coordination engineering has been proposed as a promising strategy to enhance the activity of single atom catalysts in electrocatalytic CO2 reduction reactions. By systematically studying the effects of coordination environment regulation on the CO2RR activity of Ni SACs on co-doped graphene, it was found that the coordination environments strongly affect adsorption and reaction characteristics. The results suggest that B, Ni as dual active centers can tune the adsorption of CO2RR intermediates, leading to a weakened linear scaling relationship between *COOH and *CO.

NANOSCALE (2021)

Add to Collection

Article Multidisciplinary Sciences

Molecular tuning of CO2-to-ethylene conversion

Fengwang Li et al.

NATURE (2020)

Add to Collection

Article Chemistry, Physical

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

Matthias Loipersberger et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Add to Collection

Article Chemistry, Multidisciplinary

An Unexpected Chromophore-Solvent Reaction Leads to Bicomponent Aggregation-Induced Phosphorescence

Biao Chen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Generalized Kohn-Sham energy decomposition analysis and its applications

Peifeng Su et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)

Add to Collection

Review Biochemistry & Molecular Biology

Polarisable force fields: what do they add in biomolecular simulations?

V. S. Sandeep Inakollu et al.

CURRENT OPINION IN STRUCTURAL BIOLOGY (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction

Carlos R. Baiz et al.

CHEMICAL REVIEWS (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Learning to Make Chemical Predictions: The Interplay of Feature Representation, Data, and Machine Learning Methods

Mojtaba Haghighatlari et al.

CHEM (2020)

Add to Collection

Article Chemistry, Physical

The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems

Takakazu Seki et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

Add to Collection

Review Chemistry, Multidisciplinary

Regulating the coordination structure of metal single atoms for efficient electrocatalytic CO2 reduction

Yuchao Wang et al.

ENERGY & ENVIRONMENTAL SCIENCE (2020)

Add to Collection

Article Chemistry, Multidisciplinary

Tuning the coordination number of Fe single atoms for the efficient reduction of CO2

Huihuang Chen et al.

GREEN CHEMISTRY (2020)

Add to Collection

Article Chemistry, Physical

Electronic structure calculations permit identification of the driving forces behind frequency shifts in transition metal monocarbonyls

Elliot Rossomme et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Add to Collection

Article Chemistry, Physical

Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Yuezhi Mao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Add to Collection

Article Biophysics

Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications

Zhifeng Jing et al.

Annual Review of Biophysics (2019)

Add to Collection

Article Chemistry, Physical

AMOEBA plus Classical Potential for Modeling Molecular Interactions

Chengwen Liu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Add to Collection

Article Chemistry, Physical

Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis

Yuezhi Mao et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Add to Collection

Article Chemistry, Physical

Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis

Akshaya K. Das et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Add to Collection

Article Chemistry, Physical

Fully Quantum Chemical Treatment of Chromophore-Protein Interactions in Phytochromes

Ronald Gonzalez et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2019)

Add to Collection

Article Chemistry, Physical

Coordination Engineering in Cobalt-Nitrogen-Functionalized Materials for CO2 Reduction

Haoqian Zhou et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

Add to Collection

Review Chemistry, Multidisciplinary

Energy decomposition analysis

Lili Zhao et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

Add to Collection

Article Chemistry, Physical

On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes

Yuezhi Mao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Add to Collection

Article Chemistry, Physical

Characterizing the interplay of Pauli repulsion, electrostatics, dispersion and charge transfer in halogen bonding with energy decomposition analysis

Jonathan Thirman et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Add to Collection

Article Chemistry, Multidisciplinary

Positional effects of second-sphere amide pendants on electrochemical CO2 reduction catalyzed by iron porphyrins

Eva M. Nichols et al.

CHEMICAL SCIENCE (2018)

Add to Collection

Article Chemistry, Physical

Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule

Akshaya K. Das et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

Add to Collection

Article Chemistry, Physical

Nature of halogen bonding involving π-systems, nitroxide radicals and carbenes: a highlight of the importance of charge transfer

Shi Jun Ang et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Add to Collection

Article Chemistry, Physical

Assessing many-body contributions to intermolecular interactions of the AMOEBA force field using energy decomposition analysis of electronic structure calculations

Omar Demerdash et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

Add to Collection

Article Chemistry, Physical

A New Method for Treating Drude Polarization in Classical Molecular Simulation

Alex Albaugh et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Add to Collection

Article Chemistry, Physical

A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds

Changwei Wang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Add to Collection

Article Chemistry, Multidisciplinary

Estimating and modeling charge transfer from the SAPT induction energy

Shi Deng et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)

Add to Collection

Article Chemistry, Physical

Natural Bond Orbitals and the Nature of the Hydrogen Bond

Anthony J. Stone

JOURNAL OF PHYSICAL CHEMISTRY A (2017)

Add to Collection

Article Chemistry, Physical

Energy decomposition analysis in an adiabatic picture

Yuezhi Mao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

Add to Collection

Review Chemistry, Physical

Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory

Jesse G. McDaniel et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)

Add to Collection

Article Chemistry, Physical

Alternative definitions of the frozen energy in energy decomposition analysis of density functional theory calculations

Paul R. Horn et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

Paul R. Horn et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Add to Collection

Article Chemistry, Physical

Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

Yuezhi Mao et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Add to Collection

Article Chemistry, Physical

Advanced Potential Energy Surfaces for Molecular Simulation

Alex Albaugh et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2016)

Add to Collection

Article Chemistry, Physical

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

Paul R. Horn et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Add to Collection

Article Chemistry, Multidisciplinary

Polymer coordination promotes selective CO2 reduction by cobalt phthalocyanine

W. W. Kramer et al.

CHEMICAL SCIENCE (2016)

Add to Collection

Review Chemistry, Multidisciplinary

Measuring Electric Fields and Noncovalent Interactions Using the Vibrational Stark Effect

Stephen D. Fried et al.

ACCOUNTS OF CHEMICAL RESEARCH (2015)

Add to Collection

Review Chemistry, Multidisciplinary

Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns

Maximillian J. S. Phipps et al.

CHEMICAL SOCIETY REVIEWS (2015)

Add to Collection

Article Chemistry, Physical

QCTFF: On the construction of a novel protein force field

Paul L. A. Popelier

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)

Add to Collection

Article Chemistry, Physical

Photoelectron spectroscopic and computational study of (M-CO2)- anions, M = Cu, Ag, Au

Xinxing Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Add to Collection

Article Chemistry, Physical

Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

Paul R. Horn et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Add to Collection

Article Chemistry, Physical

An efficient and stable hybrid extended Lagrangian/self-consistent field scheme for solving classical mutual induction

Alex Albaugh et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Add to Collection

Article Chemistry, Physical

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

Marie L. Laury et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Add to Collection

Article Chemistry, Physical

A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case

Enrico Ronca et al.

CHEMPHYSCHEM (2014)

Add to Collection

Article Chemistry, Physical

Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond Simulations of Proteins Using the Classical Drude Oscillator Model

Jing Huang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Add to Collection

Article Chemistry, Physical

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

Lee-Ping Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)

Add to Collection

Article Chemistry, Physical

omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

Narbe Mardirossian et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Add to Collection

Review Chemistry, Multidisciplinary

Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions

Georg Jansen

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Add to Collection

Article Chemistry, Physical

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

Paul R. Horn et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

Add to Collection

Article Chemistry, Physical

Systematic Parametrization of Polarizable Force Fields from Quantum Chemistry Data

Lee-Ping Wang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Add to Collection

Article Chemistry, Physical

Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory

Jesse G. McDaniel et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

Add to Collection

Article Chemistry, Physical

Systematic Improvement of a Classical Molecular Model of Water

Lee-Ping Wang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Add to Collection

Article Chemistry, Multidisciplinary

Solvent-Driven Reductive Activation of Carbon Dioxide by Gold Anions

Benjamin J. Knurr et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

Add to Collection

Article Chemistry, Physical

What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions

Frank Weinhold et al.

MOLECULAR PHYSICS (2012)

Add to Collection

Review Chemistry, Multidisciplinary

Symmetry-adapted perturbation theory of intermolecular forces

Krzysztof Szalewicz

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Add to Collection

Review Chemistry, Multidisciplinary

CO Oxidation as a Prototypical Reaction for Heterogeneous Processes

Hans-Joachim Freund et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)

Add to Collection

Article Chemistry, Physical

Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations

Eloy Ramos-Cordoba et al.

FARADAY DISCUSSIONS (2011)

Add to Collection

Article Chemistry, Physical

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory

Yirong Mo et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Add to Collection

Review Chemistry, Physical

A Brief History of Phytochromes

Nathan C. Rockwell et al.

CHEMPHYSCHEM (2010)

Add to Collection

Article Chemistry, Physical

Property-optimized Gaussian basis sets for molecular response calculations

Dmitrij Rappoport et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Add to Collection

Article Chemistry, Physical

Current Status of the AMOEBA Polarizable Force Field

Jay W. Ponder et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

Add to Collection

Article Chemistry, Multidisciplinary

Electron Donation in the Water-Water Hydrogen Bond

Rustam Z. Khaliullin et al.

CHEMISTRY-A EUROPEAN JOURNAL (2009)

Add to Collection

Article Chemistry, Physical

Chromophore-Chromophore and Chromophore-Protein Interactions in Monomeric Light-Harvesting Complex II of Green Plants Studied by Spectral Hole Burning and Fluorescence Line Narrowing

Joerg Pieper et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

Add to Collection

Article Chemistry, Physical

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

Omololu Akin-Ojo et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Add to Collection

Article Chemistry, Physical

Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections

Jeng-Da Chai et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

Add to Collection

Review Chemistry, Physical

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

Rustarn Z. Khaliullin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Add to Collection

Article Chemistry, Physical

An efficient self-consistent field method for large systems of weakly interacting components

Rustam Z. Khaliullin et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Add to Collection

Article Chemistry, Physical

Interacting quantum atoms:: A correlated energy decomposition scheme based on the Quantum Theory of Atoms in Molecules

MA Blanco et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

Add to Collection

Review Chemistry, Physical

The infrared spectrum of Au-CO2 -: art. no. 154301

AD Boese et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Add to Collection

Article Chemistry, Physical

CO2-ethanol interaction studied by vibrational spectroscopy in supercritical CO2

P Lalanne et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Add to Collection

Article Chemistry, Multidisciplinary

Reactivity of atomic gold anions toward oxygen and the oxidation of CO:: Experiment and theory

ML Kimble et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

Add to Collection

Article Chemistry, Physical

Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution

JP Piquemal et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2003)

Add to Collection

Review Chemistry, Physical

Polarizable atomic multipole water model for molecular mechanics simulation

PY Ren et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2003)

Add to Collection

Article Chemistry, Physical

The efficient optimization of molecular geometries using redundant internal coordinates

V Bakken et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Add to Collection

Article Chemistry, Physical

Proton spin-spin coupling and electron delocalization

CF Matta et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2002)

Add to Collection

Article Chemistry, Physical

Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism

T Nagata et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Add to Collection

Article Chemistry, Physical

One- and two-center energy components in the atoms in molecules theory

P Salvador et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

Add to Collection

© Peeref 2019-2024. All rights reserved.